data_BOC # _chem_comp.id BOC _chem_comp.name "TERT-BUTYL HYDROGEN CARBONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces OTB _chem_comp.formula_weight 118.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BOC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HPG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal BOC O1 O1 O 0 1 N N N Y N Y 35.130 5.244 -4.399 -1.956 -1.184 2.528 O1 BOC 1 BOC C C C 0 1 N N N Y N Y 34.199 5.065 -3.588 -1.138 -1.429 3.370 C BOC 2 BOC O2 O2 O 0 1 N N N N N N 33.395 3.927 -3.859 -0.108 -0.445 3.333 O2 BOC 3 BOC CT CT C 0 1 N N N N N N 32.733 3.710 -5.074 0.561 -0.399 2.072 CT BOC 4 BOC C1 C1 C 0 1 N N N N N N 32.400 4.969 -5.893 -0.464 -0.065 0.989 C1 BOC 5 BOC C2 C2 C 0 1 N N N N N N 33.637 2.959 -6.064 1.627 0.691 2.157 C2 BOC 6 BOC C3 C3 C 0 1 N N N N N N 31.534 2.930 -4.627 1.204 -1.760 1.812 C3 BOC 7 BOC O3 O3 O 0 1 N Y N Y N Y ? ? ? -1.768 -1.499 4.644 O3 BOC 8 BOC H11 1H1 H 0 1 N N N N N N 31.873 4.796 -6.860 -0.961 0.889 1.204 H11 BOC 9 BOC H12 2H1 H 0 1 N N N N N N 31.818 5.685 -5.267 0.000 0.000 0.000 H12 BOC 10 BOC H13 3H1 H 0 1 N N N N N N 33.327 5.563 -6.067 -1.255 -0.823 0.952 H13 BOC 11 BOC H21 1H2 H 0 1 N N N N N N 33.110 2.786 -7.031 2.338 0.480 2.964 H21 BOC 12 BOC H22 2H2 H 0 1 N N N N N N 34.609 3.483 -6.212 1.175 1.662 2.390 H22 BOC 13 BOC H23 3H2 H 0 1 N N N N N N 34.022 2.007 -5.629 2.185 0.784 1.219 H23 BOC 14 BOC H31 1H3 H 0 1 N N N N N N 31.007 2.757 -5.594 0.446 -2.552 1.787 H31 BOC 15 BOC H32 2H3 H 0 1 N N N N N N 31.757 2.010 -4.036 1.749 -1.774 0.863 H32 BOC 16 BOC H33 3H3 H 0 1 N N N N N N 30.921 3.414 -3.831 1.899 -2.023 2.617 H33 BOC 17 BOC H3 H3 H 0 1 N Y N Y N Y ? ? ? -2.724 -1.327 4.509 H3 BOC 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal BOC O1 C DOUB N N 1 BOC C O2 SING N N 2 BOC O2 CT SING N N 3 BOC CT C1 SING N N 4 BOC CT C2 SING N N 5 BOC CT C3 SING N N 6 BOC O3 C SING N N 7 BOC C1 H11 SING N N 8 BOC C1 H12 SING N N 9 BOC C1 H13 SING N N 10 BOC C2 H21 SING N N 11 BOC C2 H22 SING N N 12 BOC C2 H23 SING N N 13 BOC C3 H31 SING N N 14 BOC C3 H32 SING N N 15 BOC C3 H33 SING N N 16 BOC O3 H3 SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor BOC SMILES ACDLabs 10.04 "O=C(O)OC(C)(C)C" BOC SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)OC(O)=O" BOC SMILES CACTVS 3.341 "CC(C)(C)OC(O)=O" BOC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)O" BOC SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)O" BOC InChI InChI 1.03 "InChI=1S/C5H10O3/c1-5(2,3)8-4(6)7/h1-3H3,(H,6,7)" BOC InChIKey InChI 1.03 XKXIQBVKMABYQJ-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier BOC "SYSTEMATIC NAME" ACDLabs 10.04 "tert-butyl hydrogen carbonate" BOC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl hydrogen carbonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BOC "Create component" 1999-07-08 RCSB BOC "Modify descriptor" 2011-06-04 RCSB BOC "Modify backbone" 2023-11-03 PDBE #